N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 763303
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n12c(cc(nc1ccn2)C(C)C)N(Cc1nc(on1)C1CCCC1)C
• Canonical SMILES: CN(c1cc(nc2n1ncc2)C(C)C)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H24N6O/c1-12(2)14-10-17(24-16(20-14)8-9-19-24)23(3)11-15-21-18(25-22-15)13-6-4-5-7-13/h8-10,12-13H,4-7,11H2,1-3H3
• InChIKey: CBNMFPHMZYSZMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-isopropyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-isopropyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0887704
• LogD (pH = 7.4): 4.0888147
• Log P: 4.088815
• 摩尔折射率: 107.0297 cm^3
• 极化性: 35.77188 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.25
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5